3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H31N3O9S — CID 88796891

About 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88796891) has the molecular formula C25H31N3O9S and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88796891
• Molecular Formula: C25H31N3O9S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.18
• IUPAC Name: 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)CCCCCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)n1cccc1C=O
• InChI: InChI=1S/C25H31N3O9S/c1-3-36-19(31)10-6-4-5-9-18(27-11-7-8-17(27)12-29)22(32)26-20-23(33)28-21(25(34)35)16(13-37-15(2)30)14-38-24(20)28/h7-8,11-12,18,20,24H,3-6,9-10,13-14H2,1-2H3,(H,26,32)(H,34,35)
• InChIKey: LFRDFSBAWXSUAS-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 161.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88796891) is 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)CCCCCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)n1cccc1C=O.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LFRDFSBAWXSUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O9S/c1-3-36-19(31)10-6-4-5-9-18(27-11-7-8-17(27)12-29)22(32)26-20-23(33)28-21(25(34)35)16(13-37-15(2)30)14-38-24(20)28/h7-8,11-12,18,20,24H,3-6,9-10,13-14H2,1-2H3,(H,26,32)(H,34,35).

What are the key properties of 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 549.60 g/mol, XLogP of 1.66, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[8-ethoxy-2-(2-formylpyrrol-1-yl)-8-oxooctanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88796891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).